Electronic Supplementary Material (ESI) for Catalysis Science & Technology. This journal is © The Royal Society of Chemistry 2016
Supporting Information
Hägg Carbide Surfaces Induced Pt Morphological Changes:
A Theoretical Insight
a,b,c a,b,c b a,b b* Yurong He, Peng Zhao, Wenping Guo, Yong Yang, Chun-Fang Huo, Yong-Wang
a) State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy
of Sciences, Taiyuan, 030001, China;
b) National Energy Center for Coal to Liquids, Synfuels China Co., Ltd, Huairou District,
Beijing, 101400, China;
c) University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing, 100049, PR
China.
Corresponding authors: Chun-Fang Huo ([email protected]); Yong-Wang
Li ([email protected]) and Xiao-Dong Wen ([email protected]) Table of content
Table S1. The comparison of average aggregation energies of the gas phase Ptn isomers calculated at Monkhorst-Pack and Gamma points.
Fig. S1 Various structures and adsorption energies for Ptn (n = 1–4) on the Fe5C2(100) surface (adsorption energy in eV)
Fig. S2 Various structures and adsorption energies for Ptn (n = 5, 6) on the Fe5C2(100) surface (adsorption energy in eV)
Fig. S3 Various structures and adsorption energies for Ptn (n = 7, 8) on the Fe5C2(100) surface (adsorption energy in eV)
Fig. S4 Various structures and adsorption energies for Pt9 on the Fe5C2(100) surface (adsorption energy in eV)
Fig. S5 Various structures and adsorption energies for Ptn (n = 10, 11) on the Fe5C2(100) surface (adsorption energy in eV)
Fig. S6 Various structures and adsorption energies for Ptn (n = 12, 16) on the Fe5C2(100) surface (adsorption energy in eV)
Fig. S7 Various structures and adsorption energies for Ptn (n = 1–3) on the Fe5C2(111) surface (adsorption energy in eV)
Fig. S8 Various structures and adsorption energies for Pt4 on the Fe5C2(111) surface (adsorption energy in eV)
Fig. S9 Various structures and adsorption energies for Pt5 on the Fe5C2(111) surface (adsorption energy in eV)
Fig. S10 Various structures and adsorption energies for Ptn (n = 6, 7) on the Fe5C2(111) surface (adsorption energy in eV)
Fig. S11 Various structures and adsorption energies for Ptn (n = 8–10) on the Fe5C2(111) surface (adsorption energy in eV)
Fig. S12 Various structures and adsorption energies for Ptn (n =11, 12) on the Fe5C2(111) surface (adsorption energy in eV)
Fig. S13 The snapshot of initial and final structures at 20ps in AIMD calculation of Pt12 cluster deposited on the Fe5C2(100) and (111) surfaces.
Fig. S14 The snapshot of initial and final structures at 20ps in AIMD calculation of Pt8 cluster deposited on the Fe5C2(100) and (111) surfaces. Table S1. The comparison of average aggregation energies of the gas phase Ptn isomers calculated at Monkhorst-Pack and Gamma points. E Pt agg ΔE gas Gamma M-P agg
Pt2 -1.9517 -1.9514 -0.0003
Pt3-1 -2.4877 -2.4954 0.0077 Pt3-2 -2.3250 -2.3252 0.0002
Pt4-1 -2.7967 -2.7964 -0.0003 Pt4-2 -2.7722 -2.7731 0.0008
Pt5-1 -3.0570 -3.0567 -0.0003 Pt5-2 -3.0239 -3.0230 -0.0010 Pt5-3 -3.0084 -3.0082 -0.0003
Pt6-1 -3.3090 -3.3080 -0.0011 Pt6-2 -3.1979 -3.1976 -0.0003 Pt6-3 -3.1654 -3.1652 -0.0003 Pt6-4 -3.1598 -3.1595 -0.0004 Pt6-5 -3.0563 -3.0558 -0.0005
Pt7-1 -3.3691 -3.3688 -0.0003 Pt7-2 -3.3395 -3.3391 -0.0004 Pt7-3 -3.3164 -3.3161 -0.0003 Pt7-4 -3.3100 -3.3100 0.0000 Pt7-5 -3.2867 -3.2863 -0.0003 Pt7-6 -3.2693 -3.2687 -0.0006 Pt7-7 -3.2501 -3.2495 -0.0006 Pt7-8 -3.2453 -3.2449 -0.0005
Pt8-1 -3.4935 -3.4932 -0.0003 Pt8-2 -3.4684 -3.4681 -0.0003 Pt8-3 -3.4572 -3.4569 -0.0003 Pt8-4 -3.4365 -3.4357 -0.0009 Pt8-5 -3.4157 -3.4151 -0.0006 Pt8-6 -3.4045 -3.4045 0.0000 Pt8-7 -3.4008 -3.4008 -0.0001
Pt9-1 -3.6522 -3.6540 0.0018 Pt9-2 -3.6460 -3.6460 0.0000 Pt9-3 -3.6271 -3.6268 -0.0003 Pt9-4 -3.5734 -3.5733 -0.0001 Pt9-5 -3.5663 -3.5659 -0.0004 Pt9-6 -3.5439 -3.5467 0.0029 Pt9-7 -3.4808 -3.4803 -0.0006
Pt10-1 -3.8008 -3.8005 -0.0003 Pt10-2 -3.6749 -3.6744 -0.0005 Pt10-3 -3.6231 -3.6236 0.0005 Pt10-4 -3.5999 -3.5994 -0.0005 Pt10-5 -3.5950 -3.5947 -0.0004 Pt10-6 -3.5783 -3.5779 -0.0003
Pt11-1 -3.7962 -3.7959 -0.0003 Pt11-2 -3.7713 -3.7708 -0.0005 Pt11-3 -3.7668 -3.7662 -0.0006 Pt11-4 -3.6705 -3.6702 -0.0003
Pt12-1 -3.8620 -3.8615 -0.0006 Pt12-2 -3.8543 -3.8538 -0.0006 Pt12-3 -3.8316 -3.8313 -0.0003 Pt12-4 -3.8131 -3.8125 -0.0005 Pt12-5 -3.8103 -3.8098 -0.0005 Pt12-6 -3.7808 -3.7802 -0.0006 Pt12-7 -3.7749 -3.7747 -0.0003 Pt12-8 -3.7490 -3.7487 -0.0003 Figure S1. Various structures and adsorption energies for Ptn (n = 1–4) on the Fe5C2 (100) surface (adsorption energy in eV) Figure S2. Various structures and adsorption energies for Ptn (n = 5, 6) on the Fe5C2 (100) surface (adsorption energy in eV) Figure S3. Various structures and adsorption energies for Ptn (n = 7, 8) on the Fe5C2 (100) surface (adsorption energy in eV)
Figure S4. Various structures and adsorption energies for Pt9 on the Fe5C2 (100) surface (adsorption energy in eV) Figure S5. Various structures and adsorption energies for Ptn (n = 10, 11) on the Fe5C2 (100) surface (adsorption energy in eV)
Figure S6. Various structures and adsorption energies for Ptn (n = 12, 16) on the Fe5C2 (100) surface (adsorption energy in eV) Figure S7. Various structures and adsorption energies for Ptn (n = 1–3) on the Fe5C2 (111) surface (adsorption energy in eV)
Figure S8. Various structures and adsorption energies for Pt4 on the Fe5C2 (111) surface (adsorption energy in eV)
Figure S9. Various structures and adsorption energies for Pt5 on the Fe5C2 (111) surface (adsorption energy in eV) Figure S10. Various structures and adsorption energies for Ptn (n = 6, 7) on the Fe5C2 (111) surface (adsorption energy in eV) Figure S11. Various structures and adsorption energies for Ptn (n = 8–10) on the Fe5C2 (111) surface (adsorption energy in eV) Figure S12. Various structures and adsorption energies for Ptn (n =11, 12) on the Fe5C2 (111) surface (adsorption energy in eV) Fig. S13 The snapshot of initial and final structures at 20ps in AIMD calculation of Pt12 cluster deposited on the
Fe5C2(100) and (111) surfaces. The Pt atoms are in orange, the Fe atoms in blue and the C atoms in black.
Fig. S14The snapshot of initial and final structures at 20ps in AIMD calculation of Pt8 cluster deposited on the
Fe5C2(100) and (111) surfaces. The Pt atoms are in orange, the Fe atoms in blue and the C atoms in black.